1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
|
# ch-test-scope: full
FROM openmpi
WORKDIR /usr/local/src
# Packages for building.
RUN dnf install -y --setopt=install_weak_deps=false \
cmake \
patch \
python3-devel \
python3-pip \
python3-setuptools \
&& dnf clean all
# Building mpi4py from source to ensure it is built against our MPI build
# Building numpy from source to work around issues seen on Aarch64 systems
RUN pip3 install --no-binary :all: cython==0.29.24 mpi4py==3.1.1 numpy==1.19.5
#RUN ln -s /usr/bin/python3 /usr/bin/python
# Build LAMMPS.
ARG LAMMPS_VERSION=29Sep2021
RUN wget -nv https://github.com/lammps/lammps/archive/patch_${LAMMPS_VERSION}.tar.gz \
&& tar xf patch_$LAMMPS_VERSION.tar.gz \
&& mkdir lammps-${LAMMPS_VERSION}.build \
&& cd lammps-${LAMMPS_VERSION}.build \
&& cmake -DCMAKE_INSTALL_PREFIX=/usr/local \
-DCMAKE_BUILD_TYPE=Release \
-DBUILD_MPI=yes \
-DBUILD_LIB=on \
-DBUILD_SHARED_LIBS=on \
-DPKG_DIPOLE=yes \
-DPKG_KSPACE=yes \
-DPKG_POEMS=yes \
-DPKG_PYTHON=yes \
-DPKG_USER-REAXC=yes \
-DPKG_USER-MEAMC=yes \
-DLAMMPS_MACHINE=mpi \
../lammps-patch_${LAMMPS_VERSION}/cmake \
&& make -j $(getconf _NPROCESSORS_ONLN) install \
&& ln -s /usr/local/src/lammps-patch_${LAMMPS_VERSION}/ /lammps \
&& rm -f ../patch_$LAMMPS_VERSION.tar.gz
RUN ldconfig
# Patch in.melt to increase problem dimensions.
COPY melt.patch /lammps/examples/melt
RUN patch -p1 -d / < /lammps/examples/melt/melt.patch
# Patch simple.py to uncomment mpi4py calls and disable file output.
# Patch in.simple to increase problem dimensions.
COPY simple.patch /lammps/python/examples
RUN patch -p1 -d / < /lammps/python/examples/simple.patch
|
